GENERAL INFO

Title: 000013896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 Cl 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2717.13062595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6689 0.0012 -1.3834 1.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5034 -113.1835 -116.9746 -0.0052 7.3193 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -2717.13062785 Eh
Zero-point correction 0.063529 Eh
Thermal correction to Energy 0.077532 Eh
Thermal correction to Enthalpy 0.078477 Eh
Thermal correction to Gibbs Free Energy 0.019950 Eh
Sum of electronic and zero-point Energies -2717.067099 Eh
Sum of electronic and thermal Energies -2717.053095 Eh
Sum of electronic and thermal Enthalpies -2717.052151 Eh
Sum of electronic and thermal Free Energies -2717.110678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6858 0.0013 1.3751 1.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8848 -113.1835 -117.1870 0.0068 7.6221 -0.0040

Report data Creative Commons License
This HTML file Creative Commons License